Dear Justin Lemkul, I got it. Thank you very much for your help.
Best regards, Changwoon Jang On Tue, Aug 30, 2016 at 8:40 PM, Chang Woon Jang <changwoonj...@gmail.com> wrote: > Dear Justin, > > > Do you mean "Order of parameters"? If I would like to specify for > table_b1.xvg, I need to set 1 after 8. If I would like to specifiy for > table_b2.xvg, I need to set 2 after 8. > > Am I right? > > Best regards, > Changwoon Jang > > On Tue, Aug 30, 2016 at 8:35 PM, Chang Woon Jang <changwoonj...@gmail.com> > wrote: > >> Dear Justin Lemkul, >> >> I have seen the 4.2.12 and Table 5.5. However, it does not show the >> specific example for several tabulated potentials in topol.top file. I >> created table_b1.xvg, table_b2.xvg ... table_b5.xvg, table_a1.xvg, >> table_a2.xvg ... table_a6.xvg, table_d1.xvg .... table_d4.xvg. Those are >> different n values for each interactions. >> >> However, 4.2.12 just says that "Multiple tables can be supplied simply by >> using different values of n, and are applied to the appropriate bonds, as >> specified in the topology (Table 5.5)". >> >> In Table 5.5, tabulated bond funct is specified with 8 or 9, but there is >> no explanation for distingushing several tables to specify different bonded >> interactions. >> >> Thank you. >> >> Best regards, >> Changwoon Jang >> >> On Tue, Aug 30, 2016 at 8:19 PM, Justin Lemkul <jalem...@vt.edu> wrote: >> >>> >>> >>> On 8/30/16 8:11 PM, Chang Woon Jang wrote: >>> >>>> Dear Gromacs Users, >>>> >>>> From the above question, I think that I need to specify the each >>>> bonded interaction in topol.top file. Am I right? >>>> >>>> For example, >>>> >>>> >>>> [ bond ] >>>> 1 1 2 table_b1.xvg >>>> 2 2 3 table_b2.xvg >>>> 3 3 4 table_b3.xvg >>>> >>>> >>>> Is this right format if I have several tabulated potential files in >>>> topol.top? >>>> >>>> >>> No. Consult Table 5.5 - the function type is 8 (or 9, depending on >>> whether you need to generate exclusions) and the table number is supplied >>> as one of the parameters. See also section 4.2.14. >>> >>> -Justin >>> >>> -- >>> ================================================== >>> >>> Justin A. Lemkul, Ph.D. >>> Ruth L. Kirschstein NRSA Postdoctoral Fellow >>> >>> Department of Pharmaceutical Sciences >>> School of Pharmacy >>> Health Sciences Facility II, Room 629 >>> University of Maryland, Baltimore >>> 20 Penn St. >>> Baltimore, MD 21201 >>> >>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>> http://mackerell.umaryland.edu/~jalemkul >>> >>> ================================================== >>> -- >>> Gromacs Users mailing list >>> >>> * Please search the archive at http://www.gromacs.org/Support >>> /Mailing_Lists/GMX-Users_List before posting! >>> >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> * For (un)subscribe requests visit >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >>> send a mail to gmx-users-requ...@gromacs.org. >>> >> >> >> >> -- >> Best regards, >> Changwoon Jang, >> >> Postdoctoral Research Fellow >> Department of Chemical & Biological Engineering, Drexel University >> 3141 Chestnut Street, Philadelphia, PA 19104 >> >> Voice: (662) 617-2267 >> E-mail: cj...@drexel.edu >> > > > > -- > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.